Hello to all, I would like to mix some species (i.e. Al-Si) trying to create (if necessary) some modified PP starting form input files distributed in pslibrary.
I generated the Al PP with the input below with ld1.x of 5.0 release (but the same happens in 4.3.2) and I used it in virtual.x, but after an error I compared the new one Al PP file with one distributed with espresso (and converted from Vanderbilt format). The structure of the <PP_*> sections are clearly different. Thus the question is, virtual.x is usable with the PP generated by ld1.x and with these keywords? Do I must convert it in an old format (less probable, I think)? Thanks in advance m. &input title='Al', zed=13.0, rel=1, config='[Ne] 3s2 3p1 3d-2.0 4f-2.0', iswitch=3, dft='PW91', rlderiv=2.9, eminld=-2, emaxld=4.0, deld=0.02, nld=3 / &inputp pseudotype=3, file_pseudopw='Al.pw91-n-rrkjus.UPF', author='ADC', lloc=2, which_augfun='PSQ', rmatch_augfun=1.8, nlcc=.true., tm=.true. / 5 3S 1 0 2.00 0.00 2.00 2.20 0.0 3S 1 0 0.00 6.20 1.40 2.20 0.0 3P 2 1 1.00 0.00 2.00 2.10 0.0 3P 2 1 0.00 6.20 1.40 2.10 0.0 3D 3 2 -2.00 -0.30 1.90 1.90 0.0 ******************************************************* Marino Vetuschi Zuccolini zucco at dipteris.unige.it Researcher / Geochemist Laboratory of Geochemistry DIPartimento per lo studio della TErra e delle sue RISorse - Universit? di Genova Tel. ++39 010 3538136 Fax. ++39 010 352169 Corso Europa 26, 16132 - Genova - Italy
